Fluorine in PDB 6zhh: CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.

The structure of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion., PDB code: 6zhh was solved by S.Basse Hansen, M.Dyla, C.Neumann, E.M.H.Quistgaard, J.Lauwring Andersen, M.Kjaergaard, P.Nissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.58 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.062, 188.499, 350.007, 90, 91.94, 90
R / Rfree (%)	25.5 / 28.5

The structure of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Fluorine atom in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. (pdb code 6zhh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 24 binding sites of Fluorine where determined in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion., PDB code: 6zhh:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:46.8 occ:1.00 F1 A:BEF1001 0.0 46.8 1.0 BE A:BEF1001 1.5 46.1 1.0 OD1 A:ASP334 2.3 61.3 1.0 F3 A:BEF1001 2.5 64.0 1.0 F2 A:BEF1001 2.6 46.5 1.0 OG1 A:THR549 2.7 46.6 1.0 N A:THR336 2.8 54.5 1.0 N A:LYS335 3.0 26.8 1.0 CG A:ASP334 3.1 50.4 1.0 CB A:THR549 3.3 37.1 1.0 CB A:LYS335 3.4 28.6 1.0 CA A:LYS335 3.4 35.7 1.0 C A:LYS335 3.5 45.8 1.0 OD2 A:ASP334 3.6 52.8 1.0 CA A:THR549 3.6 37.0 1.0 OG1 A:THR336 3.7 39.2 1.0 CB A:THR336 3.8 38.4 1.0 CA A:THR336 3.8 39.3 1.0 N A:GLY550 3.9 29.7 1.0 OE2 A:GLU167 4.0 80.4 1.0 MG A:MG1002 4.0 44.2 1.0 C A:ASP334 4.1 26.7 1.0 O A:THR336 4.1 67.2 1.0 CB A:ASP334 4.3 44.9 1.0 C A:THR549 4.3 30.0 1.0 CA A:ASP334 4.4 40.0 1.0 C A:THR336 4.4 35.6 1.0 CG A:LYS335 4.6 31.0 1.0 O A:LYS335 4.6 29.7 1.0 O A:ILE548 4.7 43.7 1.0 N A:ASP551 4.7 51.3 1.0 CG2 A:THR549 4.8 31.3 1.0 O A:THR165 4.8 69.0 1.0 N A:THR549 4.9 33.2 1.0 O A:HOH1102 4.9 72.7 1.0 CE A:LYS335 4.9 35.2 1.0 CB A:ASP551 5.0 43.5 1.0 NZ A:LYS604 5.0 82.9 1.0

Fluorine binding site 2 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:46.5 occ:1.00 F2 A:BEF1001 0.0 46.5 1.0 BE A:BEF1001 1.6 46.1 1.0 MG A:MG1002 1.8 44.2 1.0 F3 A:BEF1001 2.5 64.0 1.0 F1 A:BEF1001 2.6 46.8 1.0 O A:HOH1102 2.7 72.7 1.0 OD1 A:ASP334 2.7 61.3 1.0 OD2 A:ASP334 2.7 52.8 1.0 O A:THR336 2.8 67.2 1.0 O A:HOH1101 2.9 76.6 1.0 CG A:ASP334 3.0 50.4 1.0 CA A:GLY166 3.4 51.1 1.0 O A:GLY166 3.4 55.7 1.0 CB A:THR336 3.5 38.4 1.0 C A:THR336 3.7 35.6 1.0 C A:GLY166 3.7 50.4 1.0 N A:THR336 3.7 54.5 1.0 OD1 A:ASP623 3.8 38.5 1.0 CA A:THR336 3.8 39.3 1.0 O A:THR165 4.2 69.0 1.0 OG1 A:THR336 4.2 39.2 1.0 OE2 A:GLU167 4.3 80.4 1.0 OD1 A:ASN626 4.3 56.6 1.0 CG2 A:THR336 4.5 42.1 1.0 CB A:ASP334 4.5 44.9 1.0 C A:LYS335 4.6 45.8 1.0 N A:GLY166 4.6 45.1 1.0 ND2 A:ASN626 4.6 58.7 1.0 N A:LYS335 4.7 26.8 1.0 N A:GLU167 4.8 38.5 1.0 NZ A:LYS604 4.8 82.9 1.0 C A:THR165 4.8 55.3 1.0 CG A:ASN626 4.9 60.0 1.0 CG A:ASP623 4.9 36.7 1.0 OD2 A:ASP627 4.9 45.9 1.0 N A:GLY337 5.0 34.3 1.0

Fluorine binding site 3 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:64.0 occ:1.00 F3 A:BEF1001 0.0 64.0 1.0 BE A:BEF1001 1.5 46.1 1.0 OD1 A:ASP334 2.4 61.3 1.0 F1 A:BEF1001 2.5 46.8 1.0 F2 A:BEF1001 2.5 46.5 1.0 N A:GLY550 2.8 29.7 1.0 OD1 A:ASN626 3.1 56.6 1.0 O A:THR165 3.1 69.0 1.0 NZ A:LYS604 3.3 82.9 1.0 CG A:ASP334 3.5 50.4 1.0 CA A:GLY550 3.7 43.6 1.0 C A:THR549 3.7 30.0 1.0 CA A:THR549 3.7 37.0 1.0 OG1 A:THR549 3.8 46.6 1.0 O A:HOH1102 3.9 72.7 1.0 CA A:GLY166 4.0 51.1 1.0 C A:THR165 4.0 55.3 1.0 OD2 A:ASP334 4.0 52.8 1.0 CG A:ASN626 4.1 60.0 1.0 MG A:MG1002 4.1 44.2 1.0 CE A:LYS604 4.2 70.7 1.0 CB A:THR549 4.3 37.1 1.0 N A:GLY166 4.4 45.1 1.0 ND2 A:ASN626 4.4 58.7 1.0 C A:GLY550 4.5 51.0 1.0 N A:ASP551 4.5 51.3 1.0 O A:ILE548 4.6 43.7 1.0 OE2 A:GLU167 4.6 80.4 1.0 CB A:ASP334 4.7 44.9 1.0 C A:GLY166 4.7 50.4 1.0 O A:THR549 4.9 31.5 1.0 OD1 A:ASP627 4.9 45.0 1.0 N A:THR549 4.9 33.2 1.0 N A:LYS335 4.9 26.8 1.0

Fluorine binding site 4 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:57.2 occ:1.00 F1 B:BEF1001 0.0 57.2 1.0 BE B:BEF1001 1.5 48.1 1.0 F3 B:BEF1001 2.5 47.7 1.0 OD1 B:ASP334 2.5 63.2 1.0 F2 B:BEF1001 2.6 48.0 1.0 ND2 B:ASN626 3.0 46.8 1.0 N B:GLY550 3.1 26.7 1.0 NZ B:LYS604 3.3 68.1 1.0 O B:THR165 3.3 57.0 1.0 CG B:ASP334 3.5 30.1 1.0 OG1 B:THR549 3.7 51.7 1.0 CA B:THR549 3.7 30.1 1.0 O B:HOH1102 3.9 70.4 1.0 CE B:LYS604 3.9 50.9 1.0 C B:THR549 3.9 29.7 1.0 OD2 B:ASP334 3.9 54.4 1.0 CA B:GLY550 4.0 27.9 1.0 MG B:MG1002 4.0 44.7 1.0 CA B:GLY166 4.2 38.5 1.0 C B:THR165 4.2 40.1 1.0 CG B:ASN626 4.3 44.6 1.0 CB B:THR549 4.3 40.2 1.0 O B:ILE548 4.4 39.8 1.0 OD1 B:ASP627 4.5 62.1 1.0 N B:GLY166 4.6 37.5 1.0 CB B:ASP334 4.6 24.4 1.0 N B:LYS335 4.8 26.6 1.0 C B:GLY550 4.8 32.5 1.0 N B:ASP551 4.9 40.4 1.0 OD1 B:ASN626 4.9 67.6 1.0 N B:THR549 4.9 44.4 1.0 C B:GLY166 5.0 49.4 1.0

Fluorine binding site 5 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:48.0 occ:1.00 F2 B:BEF1001 0.0 48.0 1.0 BE B:BEF1001 1.6 48.1 1.0 MG B:MG1002 1.8 44.7 1.0 F3 B:BEF1001 2.6 47.7 1.0 F1 B:BEF1001 2.6 57.2 1.0 O B:HOH1102 2.7 70.4 1.0 OD1 B:ASP334 2.7 63.2 1.0 OD2 B:ASP334 2.8 54.4 1.0 O B:HOH1101 2.8 88.5 1.0 O B:THR336 2.8 44.4 1.0 CG B:ASP334 3.1 30.1 1.0 CA B:GLY166 3.4 38.5 1.0 O B:GLY166 3.5 61.1 1.0 CB B:THR336 3.6 35.5 1.0 C B:THR336 3.7 34.2 1.0 C B:GLY166 3.7 49.4 1.0 N B:THR336 3.8 43.7 1.0 CA B:THR336 3.9 34.2 1.0 OD1 B:ASP623 3.9 56.7 1.0 ND2 B:ASN626 4.1 46.8 1.0 O B:THR165 4.2 57.0 1.0 OG1 B:THR336 4.4 38.4 1.0 OE1 B:GLU167 4.5 76.1 1.0 N B:GLY166 4.5 37.5 1.0 CG2 B:THR336 4.6 38.6 1.0 CB B:ASP334 4.6 24.4 1.0 C B:LYS335 4.6 52.5 1.0 N B:LYS335 4.7 26.6 1.0 OD2 B:ASP627 4.8 62.5 1.0 C B:THR165 4.8 40.1 1.0 N B:GLU167 4.9 38.2 1.0 OG1 B:THR549 4.9 51.7 1.0 N B:GLY337 5.0 37.6 1.0

Fluorine binding site 6 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:47.7 occ:1.00 F3 B:BEF1001 0.0 47.7 1.0 BE B:BEF1001 1.5 48.1 1.0 OD1 B:ASP334 2.0 63.2 1.0 F1 B:BEF1001 2.5 57.2 1.0 F2 B:BEF1001 2.6 48.0 1.0 OG1 B:THR549 2.7 51.7 1.0 N B:THR336 2.8 43.7 1.0 N B:LYS335 2.9 26.6 1.0 CG B:ASP334 3.1 30.1 1.0 CB B:LYS335 3.4 28.2 1.0 CA B:LYS335 3.4 38.2 1.0 CB B:THR549 3.4 40.2 1.0 C B:LYS335 3.4 52.5 1.0 OD2 B:ASP334 3.6 54.4 1.0 CA B:THR549 3.7 30.1 1.0 CA B:THR336 3.8 34.2 1.0 CB B:THR336 3.8 35.5 1.0 OG1 B:THR336 3.9 38.4 1.0 MG B:MG1002 3.9 44.7 1.0 O B:THR336 3.9 44.4 1.0 C B:ASP334 4.0 27.2 1.0 N B:GLY550 4.1 26.7 1.0 CB B:ASP334 4.3 24.4 1.0 CA B:ASP334 4.3 24.2 1.0 C B:THR336 4.3 34.2 1.0 OE1 B:GLU167 4.4 76.1 1.0 C B:THR549 4.5 29.7 1.0 O B:LYS335 4.5 53.5 1.0 CG B:LYS335 4.6 30.9 1.0 O B:ILE548 4.6 39.8 1.0 NZ B:LYS604 4.8 68.1 1.0 CG2 B:THR549 4.8 43.6 1.0 O B:HOH1102 4.8 70.4 1.0 O B:THR165 4.9 57.0 1.0 CE B:LYS335 4.9 34.7 1.0 N B:THR549 4.9 44.4 1.0 N B:ASP551 5.0 40.4 1.0

Fluorine binding site 7 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ C:F1001 b:86.8 occ:1.00 F1 C:BEF1001 0.0 86.8 1.0 BE C:BEF1001 1.5 84.2 1.0 F2 C:BEF1001 2.5 84.3 1.0 OD1 C:ASP334 2.5 114.9 1.0 F3 C:BEF1001 2.6 86.7 1.0 ND2 C:ASN626 2.8 61.4 1.0 NZ C:LYS604 3.1 54.5 1.0 CG C:ASP334 3.3 93.1 1.0 N C:GLY550 3.4 64.3 1.0 CE C:LYS604 3.5 59.7 1.0 OD2 C:ASP334 3.7 105.7 1.0 O C:THR165 3.7 75.3 1.0 O C:HOH1101 3.7 87.4 1.0 CA C:THR549 3.9 70.8 1.0 CG C:ASN626 4.0 61.3 1.0 MG C:MG1002 4.0 64.1 1.0 OD1 C:ASP627 4.1 72.4 1.0 C C:THR549 4.1 66.5 1.0 OG1 C:THR549 4.1 90.3 1.0 O C:ILE548 4.2 73.2 1.0 CA C:GLY550 4.3 74.5 1.0 C C:THR165 4.4 81.8 1.0 CA C:GLY166 4.4 78.5 1.0 CB C:ASP334 4.4 52.0 1.0 CB C:THR549 4.5 74.7 1.0 CB C:ASN626 4.7 69.3 1.0 N C:GLY166 4.7 78.4 1.0 OD1 C:ASN626 4.8 77.8 1.0 OD2 C:ASP627 4.8 68.7 1.0 CG C:ASP627 4.8 65.4 1.0 CD C:LYS604 4.9 59.5 1.0 N C:THR549 4.9 68.6 1.0

Fluorine binding site 8 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ C:F1001 b:84.3 occ:1.00 F2 C:BEF1001 0.0 84.3 1.0 BE C:BEF1001 1.6 84.2 1.0 OG1 C:THR549 2.3 90.3 1.0 OD1 C:ASP334 2.4 114.9 1.0 F1 C:BEF1001 2.5 86.8 1.0 F3 C:BEF1001 2.5 86.7 1.0 CB C:THR549 3.2 74.7 1.0 N C:THR336 3.4 71.1 1.0 N C:GLY550 3.5 64.3 1.0 CA C:THR549 3.5 70.8 1.0 CG C:ASP334 3.5 93.1 1.0 OG1 C:THR336 3.7 72.5 1.0 N C:LYS335 3.7 66.1 1.0 CB C:THR336 3.8 77.7 1.0 CB C:LYS335 3.9 60.9 1.0 OD2 C:ASP334 4.0 105.7 1.0 C C:THR549 4.0 66.5 1.0 OE2 C:GLU167 4.0 97.1 1.0 O C:THR165 4.1 75.3 1.0 CA C:LYS335 4.1 71.5 1.0 MG C:MG1002 4.1 64.1 1.0 CA C:THR336 4.2 67.5 1.0 C C:LYS335 4.2 79.5 1.0 N C:ASP551 4.4 79.0 1.0 O C:THR336 4.5 90.1 1.0 CA C:GLY550 4.5 74.5 1.0 CG2 C:THR549 4.6 73.3 1.0 C C:ASP334 4.8 64.8 1.0 O C:ILE548 4.8 73.2 1.0 CB C:ASP334 4.8 52.0 1.0 N C:THR549 4.8 68.6 1.0 NZ C:LYS604 4.8 54.5 1.0 C C:THR336 4.9 77.9 1.0 C C:GLY550 4.9 76.6 1.0 CB C:ASP551 5.0 73.8 1.0 CA C:ASP334 5.0 51.7 1.0 O C:HOH1101 5.0 87.4 1.0

Fluorine binding site 9 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ C:F1001 b:86.7 occ:1.00 F3 C:BEF1001 0.0 86.7 1.0 BE C:BEF1001 1.6 84.2 1.0 MG C:MG1002 1.8 64.1 1.0 OD2 C:ASP334 2.4 105.7 1.0 OD1 C:ASP334 2.5 114.9 1.0 F2 C:BEF1001 2.5 84.3 1.0 F1 C:BEF1001 2.6 86.8 1.0 O C:HOH1101 2.7 87.4 1.0 CG C:ASP334 2.8 93.1 1.0 O C:HOH1102 2.9 97.1 1.0 O C:THR336 2.9 90.1 1.0 CB C:THR336 3.7 77.7 1.0 CA C:GLY166 3.7 78.5 1.0 ND2 C:ASN626 3.7 61.4 1.0 OD1 C:ASP623 3.8 91.3 1.0 N C:THR336 3.8 71.1 1.0 C C:THR336 3.8 77.9 1.0 O C:GLY166 3.9 76.6 1.0 CA C:THR336 4.0 67.5 1.0 C C:GLY166 4.1 74.0 1.0 O C:THR165 4.3 75.3 1.0 CB C:ASP334 4.3 52.0 1.0 OG1 C:THR336 4.4 72.5 1.0 OD2 C:ASP627 4.5 68.7 1.0 N C:LYS335 4.6 66.1 1.0 C C:LYS335 4.6 79.5 1.0 N C:GLY166 4.7 78.4 1.0 CG2 C:THR336 4.7 87.7 1.0 CG C:ASN626 4.8 61.3 1.0 OG1 C:THR549 4.8 90.3 1.0 C C:THR165 4.9 81.8 1.0 CG C:ASP623 4.9 81.5 1.0

Fluorine binding site 10 out of 24 in the CA2+-Atpase From Listeria Monocytogenes with G4 Insertion.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of CA2+-Atpase From Listeria Monocytogenes with G4 Insertion. within 5.0Å range: probe atom residue distance (Å) B Occ D:F1001 b:75.9 occ:1.00 F1 D:BEF1001 0.0 75.9 1.0 BE D:BEF1001 1.6 71.9 1.0 MG D:MG1002 1.8 54.0 1.0 OD2 D:ASP334 2.5 97.2 1.0 F2 D:BEF1001 2.6 87.6 1.0 F3 D:BEF1001 2.6 70.9 1.0 OD1 D:ASP334 2.6 109.3 1.0 O D:HOH1101 2.8 79.0 1.0 O D:THR336 2.9 94.8 1.0 CG D:ASP334 2.9 66.8 1.0 O D:HOH1102 3.0 68.6 1.0 O D:GLY166 3.5 88.1 1.0 CB D:THR336 3.6 70.8 1.0 CA D:GLY166 3.6 80.0 1.0 C D:THR336 3.7 83.2 1.0 C D:GLY166 3.8 79.9 1.0 N D:THR336 3.8 67.9 1.0 OD1 D:ASP623 3.8 69.5 1.0 CA D:THR336 3.9 69.6 1.0 O D:THR165 4.3 75.1 1.0 CB D:ASP334 4.4 51.8 1.0 OG1 D:THR336 4.4 84.8 1.0 OD2 D:ASP627 4.4 78.5 1.0 CG2 D:THR336 4.5 79.0 1.0 OE2 D:GLU167 4.6 102.3 1.0 C D:LYS335 4.7 64.3 1.0 OD1 D:ASN626 4.7 65.0 1.0 N D:LYS335 4.7 65.9 1.0 N D:GLY166 4.8 75.9 1.0 ND2 D:ASN626 4.8 66.5 1.0 N D:GLU167 4.9 77.8 1.0 CG D:ASP623 4.9 64.1 1.0 NZ D:LYS604 4.9 77.6 1.0 C D:THR165 5.0 77.3 1.0

S.Basse Hansen, M.Dyla, C.Neumann, E.Meldgaard Hoegh Quistgaard, J.Lauwring Andersen, M.Kjaergaard, P.Nissen. The Crystal Structure of the Ca 2+ -Atpase 1 From Listeria Monocytogenes Reveals A Pump Primed For Dephosphorylation. J.Mol.Biol. 67015 2021.
ISSN: ESSN 1089-8638
PubMed: 33933469
DOI: 10.1016/J.JMB.2021.167015